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Chemical ID: 5862143
Chemical ID:
5862143
Name [?]:
N-[1-[(4-diethylaminophenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-2-fluoro-benzamide
SMILES [?]:
CCN(CC)c1ccc(cc1)C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2F
InChi [?]:
InChI=1/C23H29FN4O2/c1-5-28(6-2)18-13-11-17(12-14-18)15-25-27-23(30)21(16(3)4)26-22(29)19-9-7-8-10-20(19)24/h7-16,21H,5-6H2,1-4H3,(H,26,29)(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,5,19,20,2,4,26,27,25,28,8,10,7,11,12,18,9,6,24,29,17,22,15,30,13,21,14,3,23,16/E:(1,2)(3,4)(5,6)(11,12)(13,14)/rA:30cCCNCCCCCCCCCNNCOCCCCNCOCCCCCCF/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;s17;s18;s18;s17;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29FN4O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2449 |
Area: | 652.124 |
Solvation: | -5.05815 |
Coulombic: | -51.6395 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 412.501 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.56 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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